Chemical Properties of Benzene, 1,2-dichloro-4-nitro- (CAS 99-54-7)

InChI

InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

InChI Key

NTBYINQTYWZXLH-UHFFFAOYSA-N

Formula

C6H3Cl2NO2

SMILES

O=[N+]([O-])c1ccc(Cl)c(Cl)c1

Molecular Weight¹

192.00

CAS

99-54-7

Other Names

• 1,2-dichloro-4-nitrobenzene
• 1-NITRO-3,4-DICHLOROBENZENE
• 3,4-dichloro-1-nitrobenzene
• 3,4-dichloronitrobenzene
• DCNB

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-2727.40 ± 3.40	kJ/mol	NIST
EA	1.44 ± 0.05	eV	NIST
ΔfH°gas	0.23	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-109.70	kJ/mol	NIST
ΔfusH°	24.31	kJ/mol	Joback Calculated Property
ΔsubH°	[83.10; 85.80]	kJ/mol
ΔsubH°	85.80 ± 2.50	kJ/mol	NIST
ΔsubH°	83.10 ± 0.60	kJ/mol	NIST
ΔvapH°	65.20 ± 0.20	kJ/mol	NIST
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	[-3.20; -3.20]
log10WS	-3.20		Aq. Solubility Prediction
log10WS	-3.20		Estimated Solubility
logPoct/wat	2.902		Crippen Calculated Property
McVol	113.540	ml/mol	McGowan Calculated Property
Tboil	528.70	K	NIST
Tfus	[314.19; 315.40]	K
Tfus	315.40	K	Solubility of Dichloronitrobenzene in Eight Organic Solvents from T = (278.15 to 303.15) K: Measurement and Thermodynamic Modeling
Tfus	314.19	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.86; 255.31]	J/mol×K	[600.22; 864.75]
Cp,gas	217.86	J/mol×K	600.22	Joback Calculated Property
Cp,gas	225.70	J/mol×K	644.31	Joback Calculated Property
Cp,gas	232.84	J/mol×K	688.40	Joback Calculated Property
Cp,gas	239.34	J/mol×K	732.49	Joback Calculated Property
Cp,gas	245.22	J/mol×K	776.57	Joback Calculated Property
Cp,gas	250.53	J/mol×K	820.66	Joback Calculated Property
Cp,gas	255.31	J/mol×K	864.75	Joback Calculated Property
ΔfusH	[17.60; 17.95]	kJ/mol	[314.10; 316.00]
ΔfusH	17.95	kJ/mol	314.10	NIST
ΔfusH	17.60	kJ/mol	316.00	NIST
ΔvapH	[55.50; 85.80]	kJ/mol	[298.15; 466.00]
ΔvapH	85.80	kJ/mol	298.15	Experimental and computational thermochemical study of the dichloronitrobenzene isomers
ΔvapH	55.50	kJ/mol	466.00	NIST
ρl	1533.00	kg/m3	348.15	Vapor pressure and isobaric vapor-liquid equilibrium for dichloronitrobenzene isomers

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[398.79; 560.47]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.51609e+01
Coefficient B			-4.71461e+03
Coefficient C			-8.18050e+01
Temperature range, min.			398.79
Temperature range, max.			560.47
Pvap	1.33	kPa	398.79	Calculated Property
Pvap	2.96	kPa	416.75	Calculated Property
Pvap	6.06	kPa	434.72	Calculated Property
Pvap	11.58	kPa	452.68	Calculated Property
Pvap	20.83	kPa	470.65	Calculated Property
Pvap	35.58	kPa	488.61	Calculated Property
Pvap	58.08	kPa	506.58	Calculated Property
Pvap	91.12	kPa	524.54	Calculated Property
Pvap	138.02	kPa	542.51	Calculated Property
Pvap	202.64	kPa	560.47	Calculated Property
Pvap	[7.04e-03; 3622.13]	kPa	[315.65; 758.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			8.25406e+01
Coefficient B			-1.08009e+04
Coefficient C			-9.30708e+00
Coefficient D			2.81210e-06
Temperature range, min.			315.65
Temperature range, max.			758.00
Pvap	7.04e-03	kPa	315.65	Calculated Property
Pvap	0.20	kPa	364.80	Calculated Property
Pvap	2.34	kPa	413.95	Calculated Property
Pvap	14.80	kPa	463.10	Calculated Property
Pvap	62.06	kPa	512.25	Calculated Property
Pvap	194.38	kPa	561.40	Calculated Property
Pvap	492.48	kPa	610.55	Calculated Property
Pvap	1066.81	kPa	659.70	Calculated Property
Pvap	2054.96	kPa	708.85	Calculated Property
Pvap	3622.13	kPa	758.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,2-dichloro-4-nitro-.

Mixtures

• Ethanol + Benzene, 1,2-dichloro-3-nitro- + Benzene, 1,2-dichloro-4-nitro-
• 1-Propanol + Benzene, 1,2-dichloro-3-nitro- + Benzene, 1,2-dichloro-4-nitro-
• Benzene, 1,2-dichloro-3-nitro- + Methyl Alcohol + Benzene, 1,2-dichloro-4-nitro-
• Benzene, 1,2-dichloro-3-nitro- + Benzene, 1,2-dichloro-4-nitro-
• Methyl Alcohol + Water + Benzene, 1,2-dichloro-4-nitro-
• Ethanol + Water + Benzene, 1,2-dichloro-4-nitro-
• Methyl Alcohol + Benzene, 1,2-dichloro-4-nitro-
• Ethanol + Benzene, 1,2-dichloro-4-nitro-
• Ethyl Acetate + Benzene, 1,2-dichloro-4-nitro-
• Carbon Tetrachloride + Benzene, 1,2-dichloro-4-nitro-
• Cyclohexane + Benzene, 1,2-dichloro-4-nitro-
• Heptane + Benzene, 1,2-dichloro-4-nitro-
• 1-Propanol + Benzene, 1,2-dichloro-4-nitro-
• 2-Propanol + Benzene, 1,2-dichloro-4-nitro-
• n-Hexane + Benzene, 1,2-dichloro-4-nitro-
• 1-Butanol + Benzene, 1,2-dichloro-4-nitro-

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Vapor pressure and isobaric vapor-liquid equilibrium for dichloronitrobenzene isomers
• Determination and modeling of solid-liquid equilibrium for ternary system of 3,4-dichloronitrobenzene + 2,3-dichloronitrobenzene + methanol
• Experimental and computational thermochemical study of the dichloronitrobenzene isomers
• Measurement and calculation of solid liquid equilibrium for ternary systems of 3,4-dichloronitrobenzene + 2,3-dichloronitrobenzene + ethanol/n-propanol
• Solubility of 3,4-Dichloronitrobenzene in Methanol, Ethanol, and Liquid Mixtures (Methanol + Water, Ethanol + Water): Experimental Measurement and Thermodynamic Modeling
• Solubility of Dichloronitrobenzene in Eight Organic Solvents from T = (278.15 to 303.15) K: Measurement and Thermodynamic Modeling
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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